3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide

C16H26F3N5O3S2 — CID 140884734

IUPAC3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCCN1C(=O)N(C2NNC(C(F)F)S2)C2CC(S(=O)(=O)NC3(C)CC3)C(F)CC21
InChIInChI=1S/C16H26F3N5O3S2/c1-3-23-9-6-8(17)11(29(26,27)22-16(2)4-5-16)7-10(9)24(15(23)25)14-21-20-13(28-14)12(18)19/h8-14,20-22H,3-7H2,1-2H3
InChIKeyOOASYUHWNRFBHT-UHFFFAOYSA-N
MW457.54 g/mol
LogP1.17
Rot. Bonds6

About 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide

3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (PubChem CID 140884734) has the molecular formula C16H26F3N5O3S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
PubChem CID140884734
Molecular FormulaC16H26F3N5O3S2
Molecular Weight457.54 g/mol
Exact Mass457.14
IUPAC Name3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide
SMILESCCN1C(=O)N(C2NNC(C(F)F)S2)C2CC(S(=O)(=O)NC3(C)CC3)C(F)CC21
InChIInChI=1S/C16H26F3N5O3S2/c1-3-23-9-6-8(17)11(29(26,27)22-16(2)4-5-16)7-10(9)24(15(23)25)14-21-20-13(28-14)12(18)19/h8-14,20-22H,3-7H2,1-2H3
InChIKeyOOASYUHWNRFBHT-UHFFFAOYSA-N
XLogP1.17
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The IUPAC name of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide (CID 140884734) is 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide.
What is the SMILES notation for 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The canonical SMILES for 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is CCN1C(=O)N(C2NNC(C(F)F)S2)C2CC(S(=O)(=O)NC3(C)CC3)C(F)CC21.
What is the InChIKey of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
The InChIKey is OOASYUHWNRFBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5O3S2/c1-3-23-9-6-8(17)11(29(26,27)22-16(2)4-5-16)7-10(9)24(15(23)25)14-21-20-13(28-14)12(18)19/h8-14,20-22H,3-7H2,1-2H3.
What are the key properties of 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide?
3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide has a molecular weight of 457.54 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(difluoromethyl)-1,3,4-thiadiazolidin-2-yl]-1-ethyl-6-fluoro-N-(1-methylcyclopropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazole-5-sulfonamide is sourced from PubChem (CID 140884734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).